logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06487447

 MMsINC code: MMs03762284
Type: Ionized
Formula: C18H23F2N4O+
SMILES:   Fc1cc(F)ccc1C(O)(C([NH+]1CCC(CC1)=C)C)Cn1ncnc1
InChI:   InChI=1/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/p+1/t14-,18-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=65.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.405 g/mol  logS: -2.96537  SlogP: 1.6454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216129  Sterimol/B1: 2.10412  Sterimol/B2: 5.97254  Sterimol/B3: 5.98238
  Sterimol/B4: 7.38723  Sterimol/L: 13.3279 
 
 Surface and Volume Properties
  Accessible surface: 552.546  Positive charged surface: 366.95  Negative charged surface: 185.595  Volume: 331.625
  Hydrophobic surface: 421.93  Hydrophilic surface: 130.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03762283
PUBCHEM-ZINC06487447